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YTmAs2

Alexandria ALEX

Alex-ID: agm005671563 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
YTmAs2
Alex-ID
agm005671563
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
193.91
ų
Cell a
5.7869
Å
Cell b
5.7869
Å
Cell c
7.0903
Å
α angle
114.08
°
β angle
114.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmAs2
Y
2.00 · 25.0%
Tm
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.5319
eV/atom
Corrected total energy
-52.7225
eV
Raw total energy
-52.7225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Y3TmAs4 YTm3As4

Computed at

2023-07-11 19:06:55.473200

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671563).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005671563
data_agm005671563
_cell_length_a     5.78690
_cell_length_b     5.78690
_cell_length_c     7.09029
_cell_angle_alpha  114.08469
_cell_angle_beta   114.08468
_cell_angle_gamma  90.00000
_cell_volume       193.90850
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.75000 0.25000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.25000 0.75000 0.50000 1.00000
  As1 As 0.74823 0.74823 0.49646 1.00000
  As2 As 0.49823 0.99823 0.99646 1.00000
  As3 As 0.25177 0.25177 0.50354 1.00000
  As4 As 0.00177 0.50177 0.00354 1.00000
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